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Molecule
Α-Oxo-1H-Indole-3-Acetyl Chloride
CAS: 22980-09-2 · C10H6ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22980-09-2
- Molecular Formula
- C10H6ClNO2
- Molecular Mass
- 207.62 g/mol
Identifiers
CAS Registry Number
22980-09-2
SMILES
O=C(Cl)C(=O)c1c[nH]c2ccccc12
InChI Key
FPEGGKCNMYDNMW-UHFFFAOYSA-N
InChI
InChI=1S/C10H6ClNO2/c11-10(14)9(13)7-5-12-8-4-2-1-3-6(7)8/h1-5,12H
Names and Synonyms
- Α-Oxo-1H-Indole-3-Acetyl Chloride Common Name
- 1H-Indole-3-acetyl chloride, α-oxo- Synonym
- Indole-3-glyoxyloyl chloride Synonym
- α-Oxo-1H-indole-3-acetyl chloride Synonym
- 3-Indoleglyoxylyl chloride Synonym
- 2-(3-Indolyl)-2-oxoacetyl chloride Synonym
- NSC 128332 Synonym
- (1H-Indol-3-yl)oxoacetyl chloride Synonym
- 2-(1H-Indol-3-yl)-2-oxoacetyl chloride Synonym
- 3-Indolylglyoxylyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.62 g/mol | CAS Common Chemistry |
| 207.616 g/mol | RDKit | |
| 208.621 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)C(=O)C1=CNC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H6ClNO2/c11-10(14)9(13)7-5-12-8-4-2-1-3-6(7)8/h1-5,12H | CAS Common Chemistry |
| InChI Key | InChIKey=FPEGGKCNMYDNMW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 129 °C | CAS Common Chemistry |
| Name | α-Oxo-1H-indole-3-acetyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 49.93 Ų | RDKit |
| 46.14 Ų | chempirical lib | |
| LogP | 2.1159999999999997 | RDKit |
| 2.116 | RDKit | |
| Molar Refractivity | 53.48920000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 207.008706112 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 207.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H6ClNO2.
